A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

Area of Science:

• Quantum Computing
• Quantum Chemistry

Background:

• Simulating quantum systems classically requires exponential resources.
• Quantum chemistry is a prime area for quantum computation due to its complexity.

Purpose of the Study:

• Identify use cases for early fault-tolerant quantum computers (25-100 logical qubits).
• Explore quantum advantage in quantum chemistry.
• Outline strategies for practical quantum utility.

Main Methods:

• Focus on scientifically meaningful applications.
• Leverage distinct quantum strategies like phase estimation and quantum dynamics simulation.
• Address challenging problems such as multireference charge-transfer and conical-intersection states.

Main Results:

• Early quantum devices can tackle problems intractable for classical solvers.
• Quantum computing offers qualitatively distinct simulation strategies.
• Identified opportunities in algorithm and software design for quantum chemistry.

Conclusions:

• Early fault-tolerant quantum computers hold significant potential for quantum chemistry.
• Quantum acceleration is feasible for specific chemical problems.
• Strategic roadmaps and collaboration are key to advancing quantum utility.